5-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 377160
• 分子式: C21H17ClN4OS
• 平均质量: 408.90388
• 单一同位素质量: 408.08115986
• SMILES: N1(C(=O)c2c(nns2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1snnc1C
• InChI: InChI=1S/C21H17ClN4OS/c1-12-20(28-25-24-12)21(27)26-11-10-14-13-6-3-5-9-17(13)23-18(14)19(26)15-7-2-4-8-16(15)22/h2-9,19,23H,10-11H2,1H3
• InChIKey: FGTVCRSJQFLETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,2,3-thiadiazole
• 别名: 1-(2-chlorophenyl)-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.178842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2951946
• LogD (pH = 7.4): 4.295195
• Log P: 4.295195
• 摩尔折射率: 111.5772 cm^3
• 极化性: 42.909924 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2